N-(1-benzylpiperidin-4-yl)-4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)pyrimidin-2-amine;4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine

C56H68N12O2 — CID 159397738

IUPACN-(1-benzylpiperidin-4-yl)-4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)pyrimidin-2-amine;4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine
SMILESCOc1ccc2cc(-c3ccnc(NC4CCN(C)CC4)n3)cc(N3CCNCC3)c2c1.COc1ccc2cc(-c3ccnc(NC4CCN(Cc5ccccc5)CC4)n3)cc(N3CCNCC3)c2c1
InChIInChI=1S/C31H36N6O.C25H32N6O/c1-38-27-8-7-24-19-25(20-30(28(24)21-27)37-17-13-32-14-18-37)29-9-12-33-31(35-29)34-26-10-15-36(16-11-26)22-23-5-3-2-4-6-23;1-30-11-6-20(7-12-30)28-25-27-8-5-23(29-25)19-15-18-3-4-21(32-2)17-22(18)24(16-19)31-13-9-26-10-14-31/h2-9,12,19-21,26,32H,10-11,13-18,22H2,1H3,(H,33,34,35);3-5,8,15-17,20,26H,6-7,9-14H2,1-2H3,(H,27,28,29)
InChIKeyLMYGSXYKVRNBPE-UHFFFAOYSA-N
MW941.24 g/mol
LogP8.01
Rot. Bonds12

About N-(1-benzylpiperidin-4-yl)-4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)pyrimidin-2-amine;4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine

N-(1-benzylpiperidin-4-yl)-4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)pyrimidin-2-amine;4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine (PubChem CID 159397738) has the molecular formula C56H68N12O2 and a molecular weight of 941.24 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)pyrimidin-2-amine;4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)pyrimidin-2-amine;4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine
PubChem CID159397738
Molecular FormulaC56H68N12O2
Molecular Weight941.24 g/mol
Exact Mass940.56
IUPAC NameN-(1-benzylpiperidin-4-yl)-4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)pyrimidin-2-amine;4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine
SMILESCOc1ccc2cc(-c3ccnc(NC4CCN(C)CC4)n3)cc(N3CCNCC3)c2c1.COc1ccc2cc(-c3ccnc(NC4CCN(Cc5ccccc5)CC4)n3)cc(N3CCNCC3)c2c1
InChIInChI=1S/C31H36N6O.C25H32N6O/c1-38-27-8-7-24-19-25(20-30(28(24)21-27)37-17-13-32-14-18-37)29-9-12-33-31(35-29)34-26-10-15-36(16-11-26)22-23-5-3-2-4-6-23;1-30-11-6-20(7-12-30)28-25-27-8-5-23(29-25)19-15-18-3-4-21(32-2)17-22(18)24(16-19)31-13-9-26-10-14-31/h2-9,12,19-21,26,32H,10-11,13-18,22H2,1H3,(H,33,34,35);3-5,8,15-17,20,26H,6-7,9-14H2,1-2H3,(H,27,28,29)
InChIKeyLMYGSXYKVRNBPE-UHFFFAOYSA-N
XLogP8.01
TPSA131.10 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.24
LogP ≤ 58.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze N-(1-benzylpiperidin-4-yl)-4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)pyrimidin-2-amine;4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine with MolForge

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Related Compounds

N-[(3-methoxyphenyl)methyl]-4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)pyrimidin-2-amine
CID 67305872
tert-butyl N-[3-[2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]carbamate
CID 53257822
N-[(4-methoxyphenyl)methyl]-4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)pyrimidin-2-amine
CID 67308057
N-[2-(4-methoxyphenyl)ethyl]-4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)pyrimidin-2-amine
CID 67307196
N-[(1-benzylpiperidin-4-yl)methyl]-4-naphthalen-2-ylpyrimidin-2-amine
CID 68730680
2-N,4-N-bis(1-benzylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 117081882
4-N-(1-benzylpiperidin-4-yl)-6-N-cyclopentyl-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
CID 134107688
4-(4-benzylpiperazin-1-yl)-N-cyclopropylpyrimidin-2-amine
CID 112882378
4-(4-methoxyphenyl)-N-(1-methoxypiperidin-4-yl)pyrimidin-2-amine
CID 167788437
4-[4-[[1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]amino]-6-methoxynaphthalen-2-yl]-N-methylpyrimidin-2-amine
CID 53258284
4-[6-methoxy-4-[4-[3-[2-[[[4-[6-methoxy-4-[4-[3-[methyl(propyl)amino]propyl]piperazin-1-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]-(3-methoxyphenyl)methyl]azetidin-1-yl]propyl]piperazin-1-yl]naphthalen-2-yl]-N-[(3-methoxyphenyl)methyl]pyrimidin-2-amine
CID 123836601
(2,4-dimethoxyphenyl)-[4-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]methanone
CID 66552003

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)pyrimidin-2-amine;4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)pyrimidin-2-amine;4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine (CID 159397738) is N-(1-benzylpiperidin-4-yl)-4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)pyrimidin-2-amine;4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)pyrimidin-2-amine;4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)pyrimidin-2-amine;4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine is COc1ccc2cc(-c3ccnc(NC4CCN(C)CC4)n3)cc(N3CCNCC3)c2c1.COc1ccc2cc(-c3ccnc(NC4CCN(Cc5ccccc5)CC4)n3)cc(N3CCNCC3)c2c1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)pyrimidin-2-amine;4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine?
The InChIKey is LMYGSXYKVRNBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O.C25H32N6O/c1-38-27-8-7-24-19-25(20-30(28(24)21-27)37-17-13-32-14-18-37)29-9-12-33-31(35-29)34-26-10-15-36(16-11-26)22-23-5-3-2-4-6-23;1-30-11-6-20(7-12-30)28-25-27-8-5-23(29-25)19-15-18-3-4-21(32-2)17-22(18)24(16-19)31-13-9-26-10-14-31/h2-9,12,19-21,26,32H,10-11,13-18,22H2,1H3,(H,33,34,35);3-5,8,15-17,20,26H,6-7,9-14H2,1-2H3,(H,27,28,29).
What are the key properties of N-(1-benzylpiperidin-4-yl)-4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)pyrimidin-2-amine;4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine?
N-(1-benzylpiperidin-4-yl)-4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)pyrimidin-2-amine;4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine has a molecular weight of 941.24 g/mol, XLogP of 8.01, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)pyrimidin-2-amine;4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 159397738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).